1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone

C12H15NO4 — CID 173206552

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
SMILESO=C(COOc1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C12H15NO4/c14-10-6-7-13(8-10)12(15)9-16-17-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2/t10-/m0/s1
InChIKeyFGVGGLZPJLROMR-JTQLQIEISA-N
MW237.25 g/mol
LogP0.59
Rot. Bonds4

About 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone

1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone (PubChem CID 173206552) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
PubChem CID173206552
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone
SMILESO=C(COOc1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C12H15NO4/c14-10-6-7-13(8-10)12(15)9-16-17-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2/t10-/m0/s1
InChIKeyFGVGGLZPJLROMR-JTQLQIEISA-N
XLogP0.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone (CID 173206552) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone is O=C(COOc1ccccc1)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone?
The InChIKey is FGVGGLZPJLROMR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c14-10-6-7-13(8-10)12(15)9-16-17-11-4-2-1-3-5-11/h1-5,10,14H,6-9H2/t10-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone has a molecular weight of 237.25 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylperoxyethanone is sourced from PubChem (CID 173206552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).